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ENAMINE-ZINC04890064

 MMsINC code: MMs01561935
Type: Neutral
Formula: C18H17ClN2O4S
SMILES:   Clc1cc(NC(=O)c2sccc2)c(cc1)C(OC(C(=O)NC1CC1)C)=O
InChI:   InChI=1/C18H17ClN2O4S/c1-10(16(22)20-12-5-6-12)25-18(24)13-7-4-11(19)9-14(13)21-17(23)15-3-2-8-26-15/h2-4,7-10,12H,5-6H2,1H3,(H,20,22)(H,21,23)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=78.5401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.863 g/mol  logS: -5.32972  SlogP: 3.4777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429777  Sterimol/B1: 2.15541  Sterimol/B2: 5.45098  Sterimol/B3: 5.71742
  Sterimol/B4: 7.89264  Sterimol/L: 17.8065 
 
 Surface and Volume Properties
  Accessible surface: 656.65  Positive charged surface: 322.293  Negative charged surface: 334.358  Volume: 346.75
  Hydrophobic surface: 499.828  Hydrophilic surface: 156.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.